============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TRP 1 1.040 -6.120 6.874 -0.936 -99.200 -91.000 TRP6 1 1.020 -7.130 6.767 1.190 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dlzA14 TRP 2 H 0.26 0.16 0.11 -0.55 7.97 7.95 1dlzA14 TRP 2 HA 0.00 0.00 0.17 -0.75 4.62 4.04 1dlzA14 TRP 2 HB2 0.00 0.03 0.06 -0.04 3.23 3.27 1dlzA14 TRP 2 HB3 0.00 0.01 -0.01 -0.04 3.23 3.20 1dlzA14 TRP 2 HD1 0.00 0.00 -0.06 -0.04 7.22 7.13 1dlzA14 TRP 2 HE1 0.00 0.03 0.02 -0.04 10.20 10.21 1dlzA14 TRP 2 HE3 0.00 -0.01 0.03 -0.04 7.59 7.57 1dlzA14 TRP 2 HZ2 0.00 0.03 0.01 -0.04 7.44 7.44 1dlzA14 TRP 2 HZ3 0.00 0.01 0.01 -0.04 7.13 7.11 1dlzA14 TRP 2 HH2 0.00 0.02 0.00 -0.04 7.19 7.17 1dlzA14 ILE 3 H 0.10 0.16 0.10 -0.55 8.25 8.05 1dlzA14 ILE 3 HA 0.01 0.12 0.64 -0.75 4.18 4.20 1dlzA14 ILE 3 HB 0.01 0.05 0.06 -0.04 1.89 1.96 1dlzA14 ILE 3 HG12 0.04 -0.03 0.09 -0.04 1.49 1.56 1dlzA14 ILE 3 HG13 0.01 -0.01 -0.02 -0.04 1.21 1.15 1dlzA14 ILE 3 HG23 0.06 0.02 0.04 -0.04 0.93 1.01 1dlzA14 ILE 3 HD13 0.02 0.02 -0.01 -0.04 0.88 0.87 1dlzA14 GLN 4 H -0.06 0.07 -0.21 -0.55 8.47 7.73 1dlzA14 GLN 4 HA -0.08 0.13 0.44 -0.75 4.36 4.10 1dlzA14 GLN 4 HB2 -0.07 0.01 0.07 -0.04 2.15 2.12 1dlzA14 GLN 4 HB3 -0.08 0.06 0.07 -0.04 2.02 2.04 1dlzA14 GLN 4 HG2 -0.04 0.05 0.01 -0.04 2.40 2.38 1dlzA14 GLN 4 HG3 -0.03 -0.06 -0.04 -0.04 2.39 2.22 1dlzA14 GLN 4 HE21 -0.02 0.01 0.00 -0.04 6.97 6.93 1dlzA14 GLN 4 HE22 -0.01 0.01 0.00 -0.04 7.69 7.65 1dlzA14 ILE 6 H -0.43 0.43 0.01 -0.55 8.25 7.71 1dlzA14 ILE 6 HA -0.16 -0.06 0.32 -0.75 4.18 3.53 1dlzA14 ILE 6 HB -0.10 0.00 0.11 -0.04 1.89 1.86 1dlzA14 ILE 6 HG12 -0.01 0.00 -0.11 -0.04 1.49 1.33 1dlzA14 ILE 6 HG13 -0.01 -0.02 0.05 -0.04 1.21 1.19 1dlzA14 ILE 6 HG23 -0.01 0.00 0.03 -0.04 0.93 0.91 1dlzA14 ILE 6 HD13 0.09 -0.01 -0.01 -0.04 0.88 0.91 1dlzA14 THR 7 H -0.10 0.41 -0.52 -0.55 8.28 7.51 1dlzA14 THR 7 HA -0.04 0.04 0.25 -0.75 4.39 3.89 1dlzA14 THR 7 HB -0.05 0.05 0.14 -0.04 4.32 4.42 1dlzA14 THR 7 HG23 -0.03 -0.02 0.06 -0.04 1.22 1.20 1dlzA14 LEU 9 H -0.09 0.23 -0.18 -0.55 8.37 7.78 1dlzA14 LEU 9 HA -0.04 -0.07 0.13 -0.75 4.35 3.61 1dlzA14 LEU 9 HB2 -0.08 0.08 0.10 -0.04 1.64 1.70 1dlzA14 LEU 9 HB3 -0.04 -0.04 0.09 -0.04 1.64 1.61 1dlzA14 LEU 9 HG -0.10 -0.01 0.01 -0.04 1.64 1.50 1dlzA14 LEU 9 HD13 -0.09 -0.01 0.02 -0.04 0.93 0.81 1dlzA14 LEU 9 HD23 -0.03 -0.00 -0.00 -0.04 0.89 0.81 1dlzA14 GLN 12 H -0.02 0.16 0.07 -0.55 8.47 8.14 1dlzA14 GLN 12 HA -0.01 -0.06 0.20 -0.75 4.36 3.74 1dlzA14 GLN 12 HB2 -0.02 0.02 -0.54 -0.04 2.15 1.58 1dlzA14 GLN 12 HB3 -0.01 -0.04 -0.15 -0.04 2.02 1.77 1dlzA14 GLN 12 HG2 -0.01 -0.02 -0.04 -0.04 2.40 2.29 1dlzA14 GLN 12 HG3 -0.02 -0.00 -0.00 -0.04 2.39 2.33 1dlzA14 GLN 12 HE21 -0.01 -0.00 -0.03 -0.04 6.97 6.88 1dlzA14 GLN 12 HE22 -0.01 -0.02 -0.03 -0.04 7.69 7.58 1dlzA14 PRO 16 HA 0.00 -0.03 0.10 -0.51 4.44 4.00 1dlzA14 PRO 16 HB2 0.00 -0.03 0.11 -0.04 2.28 2.32 1dlzA14 PRO 16 HB3 0.00 -0.03 0.11 -0.04 2.02 2.07 1dlzA14 PRO 16 HG2 0.00 -0.02 -0.16 -0.04 2.03 1.81 1dlzA14 PRO 16 HG3 -0.00 0.04 0.47 -0.04 2.03 2.51 1dlzA14 PRO 16 HD2 -0.00 -0.05 2.30 -0.04 3.68 5.88 1dlzA14 PRO 16 HD3 -0.00 -0.04 -2.88 -0.04 3.65 0.68